4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one

C108H124F2N14O14S — CID 159624220

About 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one

4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 159624220) has the molecular formula C108H124F2N14O14S and a molecular weight of 1912.33 g/mol. Its IUPAC name is 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one
• PubChem CID: 159624220
• Molecular Formula: C108H124F2N14O14S
• Molecular Weight: 1912.33 g/mol
• Exact Mass: 1910.91
• IUPAC Name: 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5(F)F)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(C)(=O)=O)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H29F2N3O3.C27H32N4O5S.C27H32N4O3.C27H31N3O3/c1-18-7-12-23(25(33)30-18)32-16-22-21(26(32)34)5-4-6-24(22)35-17-20-10-8-19(9-11-20)15-31-14-3-2-13-27(31,28)29;1-19-6-11-24(26(32)28-19)31-17-23-22(27(31)33)4-3-5-25(23)36-18-21-9-7-20(8-10-21)16-29-12-14-30(15-13-29)37(2,34)35;1-19-6-11-24(26(32)28-19)31-17-23-22(27(31)33)4-3-5-25(23)34-18-21-9-7-20(8-10-21)16-30-14-12-29(2)13-15-30;1-19-8-13-24(26(31)28-19)30-17-23-22(27(30)32)6-5-7-25(23)33-18-21-11-9-20(10-12-21)16-29-14-3-2-4-15-29/h4-6,8-11,23H,1-3,7,12-17H2,(H,30,33);3-5,7-10,24H,1,6,11-18H2,2H3,(H,28,32);3-5,7-10,24H,1,6,11-18H2,2H3,(H,28,32);5-7,9-12,24H,1-4,8,13-18H2,(H,28,31)
• InChIKey: MOGXAAKXRGSNGV-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 288.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.33
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?

The IUPAC name of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one (CID 159624220) is 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one.

What is the SMILES notation for 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?

The canonical SMILES for 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5(F)F)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(C)(=O)=O)CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?

The InChIKey is MOGXAAKXRGSNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3.C27H32N4O5S.C27H32N4O3.C27H31N3O3/c1-18-7-12-23(25(33)30-18)32-16-22-21(26(32)34)5-4-6-24(22)35-17-20-10-8-19(9-11-20)15-31-14-3-2-13-27(31,28)29;1-19-6-11-24(26(32)28-19)31-17-23-22(27(31)33)4-3-5-25(23)36-18-21-9-7-20(8-10-21)16-29-12-14-30(15-13-29)37(2,34)35;1-19-6-11-24(26(32)28-19)31-17-23-22(27(31)33)4-3-5-25(23)34-18-21-9-7-20(8-10-21)16-30-14-12-29(2)13-15-30;1-19-8-13-24(26(31)28-19)30-17-23-22(27(30)32)6-5-7-25(23)33-18-21-11-9-20(10-12-21)16-29-14-3-2-4-15-29/h4-6,8-11,23H,1-3,7,12-17H2,(H,30,33);3-5,7-10,24H,1,6,11-18H2,2H3,(H,28,32);3-5,7-10,24H,1,6,11-18H2,2H3,(H,28,32);5-7,9-12,24H,1-4,8,13-18H2,(H,28,31).

What are the key properties of 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?

4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 1912.33 g/mol, XLogP of 13.44, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 159624220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).